REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ytu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMNY NSYMDEKNGP PPPNMTTNER RVIVPADPTL WTQEHVRQWL DATA SEQUENCE EWAIKEYSLM EIDTSFFQNM DGKELCKMNK EDFLRATTLY NTEVLLSHLS DATA SEQUENCE YLRESSLLAY NTTSHTDQSS RLSVKEDP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N -0.316 115.385 115.700 0.001 0.000 2.446 2 S HA 0.625 5.096 4.470 0.002 0.000 0.230 2 S C -1.540 173.061 174.600 0.002 0.000 1.051 2 S CA -0.292 57.909 58.200 0.002 0.000 1.113 2 S CB 1.411 64.612 63.200 0.002 0.000 1.184 2 S HN 0.313 8.623 8.310 0.001 0.000 0.435 3 S N 1.499 117.201 115.700 0.002 0.000 2.550 3 S HA 0.825 5.297 4.470 0.002 0.000 0.270 3 S C -0.968 173.634 174.600 0.003 0.000 1.145 3 S CA -0.279 57.922 58.200 0.002 0.000 0.852 3 S CB 1.712 64.914 63.200 0.002 0.000 1.119 3 S HN 0.560 8.871 8.310 0.002 0.000 0.465 4 G N 0.730 109.531 108.800 0.003 0.000 2.976 4 G HA2 0.257 4.219 3.960 0.003 0.000 0.276 4 G HA3 0.257 4.220 3.960 0.004 0.000 0.276 4 G C -1.653 173.249 174.900 0.004 0.000 1.207 4 G CA 0.295 45.397 45.100 0.004 0.000 0.803 4 G HN -0.052 8.240 8.290 0.003 0.000 0.572 5 S N 0.889 116.592 115.700 0.005 0.000 2.461 5 S HA 0.102 4.576 4.470 0.006 0.000 0.216 5 S C -0.857 173.748 174.600 0.009 0.000 1.201 5 S CA 0.240 58.444 58.200 0.007 0.000 1.171 5 S CB 0.840 64.044 63.200 0.006 0.000 1.169 5 S HN -0.036 8.278 8.310 0.006 0.000 0.456 6 S N 4.448 120.153 115.700 0.009 0.000 2.423 6 S HA 0.243 4.721 4.470 0.013 0.000 0.317 6 S C -0.547 174.061 174.600 0.013 0.000 1.065 6 S CA 0.289 58.496 58.200 0.011 0.000 1.111 6 S CB 0.025 63.230 63.200 0.009 0.000 0.968 6 S HN 0.348 8.663 8.310 0.007 0.000 0.474 7 G N 4.567 113.378 108.800 0.018 0.000 1.984 7 G HA2 0.004 3.977 3.960 0.022 0.000 0.313 7 G HA3 0.004 3.975 3.960 0.018 0.000 0.313 7 G C -1.769 173.150 174.900 0.032 0.000 1.632 7 G CA 0.034 45.147 45.100 0.022 0.000 0.963 7 G HN 0.008 8.309 8.290 0.019 0.000 0.595 8 M N 2.376 122.005 119.600 0.049 0.000 2.368 8 M HA 0.389 4.900 4.480 0.051 0.000 0.311 8 M C 0.055 176.407 176.300 0.086 0.000 1.168 8 M CA -0.624 54.718 55.300 0.069 0.000 1.044 8 M CB 1.793 34.453 32.600 0.100 0.000 1.506 8 M HN 0.227 8.546 8.290 0.048 0.000 0.475 9 N N 0.640 119.393 118.700 0.088 0.000 2.182 9 N HA -0.097 4.690 4.740 0.079 0.000 0.186 9 N C -1.549 174.072 175.510 0.185 0.000 1.036 9 N CA 0.938 54.045 53.050 0.095 0.000 0.850 9 N CB 0.195 38.716 38.487 0.055 0.000 1.010 9 N HN 0.143 8.565 8.380 0.070 0.000 0.432 10 Y N 0.236 120.543 120.300 0.012 0.000 2.861 10 Y HA -0.195 4.365 4.550 0.016 0.000 0.091 10 Y C -2.116 173.798 175.900 0.023 0.000 1.957 10 Y CA -0.044 58.065 58.100 0.016 0.000 1.092 10 Y CB -0.720 37.748 38.460 0.013 0.000 1.742 10 Y HN -0.117 8.231 8.280 0.113 0.000 0.314 11 N N 4.890 123.605 118.700 0.024 0.000 2.732 11 N HA 0.161 4.989 4.740 0.147 0.000 0.259 11 N C -1.816 173.704 175.510 0.016 0.000 1.402 11 N CA -0.665 52.429 53.050 0.073 0.000 0.829 11 N CB 2.094 40.632 38.487 0.084 0.000 1.495 11 N HN -0.111 8.210 8.380 -0.100 0.000 0.511 12 S N -1.492 114.258 115.700 0.083 0.000 2.588 12 S HA 0.574 5.076 4.470 0.054 0.000 0.275 12 S C -2.123 172.599 174.600 0.203 0.000 1.130 12 S CA -0.338 57.912 58.200 0.084 0.000 0.855 12 S CB 1.433 64.654 63.200 0.036 0.000 1.116 12 S HN 0.340 8.723 8.310 0.122 0.000 0.472 13 Y N 2.100 122.392 120.300 -0.013 0.000 2.705 13 Y HA 0.435 4.985 4.550 -0.001 0.000 0.332 13 Y C -1.531 174.365 175.900 -0.007 0.000 1.221 13 Y CA -0.649 57.447 58.100 -0.006 0.000 1.059 13 Y CB 2.029 40.485 38.460 -0.006 0.000 1.298 13 Y HN 0.355 8.725 8.280 0.150 0.000 0.459 14 M N 0.888 120.458 119.600 -0.049 0.000 2.572 14 M HA 0.431 4.926 4.480 0.025 0.000 0.299 14 M C -2.023 174.320 176.300 0.071 0.000 1.205 14 M CA -0.607 54.685 55.300 -0.014 0.000 0.876 14 M CB 2.776 35.315 32.600 -0.103 0.000 1.728 14 M HN -0.155 7.907 8.290 -0.380 0.000 0.458 15 D N -0.312 120.120 120.400 0.054 0.000 2.380 15 D HA -0.088 4.611 4.640 0.099 0.000 0.212 15 D C -0.460 175.859 176.300 0.032 0.000 1.021 15 D CA 0.625 54.662 54.000 0.062 0.000 0.884 15 D CB 0.634 41.462 40.800 0.047 0.000 1.001 15 D HN 0.227 8.616 8.370 0.032 0.000 0.506 16 E N 0.151 120.358 120.200 0.011 0.000 2.302 16 E HA -0.227 4.120 4.350 -0.005 0.000 0.186 16 E C -1.755 174.850 176.600 0.008 0.000 1.444 16 E CA 0.340 56.741 56.400 0.002 0.000 0.671 16 E CB -0.757 28.941 29.700 -0.004 0.000 1.122 16 E HN -0.026 8.337 8.360 0.006 0.000 0.366 17 K N 0.548 120.953 120.400 0.007 0.000 2.185 17 K HA 0.149 4.475 4.320 0.009 0.000 0.269 17 K C -0.586 176.017 176.600 0.004 0.000 0.987 17 K CA -0.524 55.767 56.287 0.008 0.000 0.865 17 K CB 0.772 33.278 32.500 0.009 0.000 1.090 17 K HN -0.203 8.050 8.250 0.006 0.000 0.450 18 N N 2.682 121.385 118.700 0.004 0.000 2.362 18 N HA 0.118 4.860 4.740 0.002 0.000 0.298 18 N C -0.165 175.347 175.510 0.003 0.000 1.048 18 N CA -0.328 52.724 53.050 0.003 0.000 0.858 18 N CB 1.247 39.735 38.487 0.002 0.000 1.218 18 N HN 0.093 8.476 8.380 0.005 0.000 0.488 19 G N 1.047 109.848 108.800 0.002 0.000 2.563 19 G HA2 0.175 4.136 3.960 0.003 0.000 0.283 19 G HA3 0.175 4.136 3.960 0.002 0.000 0.283 19 G C -1.511 173.390 174.900 0.002 0.000 1.309 19 G CA -1.242 43.860 45.100 0.002 0.000 1.022 19 G HN 0.111 8.402 8.290 0.002 0.000 0.501 20 P HA 0.224 4.645 4.420 0.002 0.000 0.273 20 P C -1.876 175.425 177.300 0.002 0.000 1.250 20 P CA -1.323 61.778 63.100 0.002 0.000 0.793 20 P CB -0.514 31.187 31.700 0.002 0.000 1.011 21 P HA 0.210 4.631 4.420 0.002 0.000 0.273 21 P C -1.833 175.468 177.300 0.002 0.000 1.250 21 P CA -1.071 62.030 63.100 0.002 0.000 0.793 21 P CB -1.133 30.568 31.700 0.002 0.000 1.011 22 P HA 0.270 4.691 4.420 0.002 0.000 0.273 22 P C -1.764 175.537 177.300 0.002 0.000 1.250 22 P CA -1.426 61.675 63.100 0.002 0.000 0.793 22 P CB -0.962 30.740 31.700 0.002 0.000 1.011 23 P HA -0.009 4.412 4.420 0.002 0.000 0.288 23 P C -0.468 176.833 177.300 0.002 0.000 1.291 23 P CA -0.808 62.293 63.100 0.002 0.000 0.766 23 P CB 0.774 32.475 31.700 0.002 0.000 1.242 24 N N -1.380 117.321 118.700 0.002 0.000 2.092 24 N HA -0.165 4.576 4.740 0.002 0.000 0.189 24 N C 0.370 175.881 175.510 0.002 0.000 1.040 24 N CA 1.905 54.956 53.050 0.002 0.000 0.845 24 N CB 0.236 38.724 38.487 0.001 0.000 1.017 24 N HN 0.065 8.446 8.380 0.002 0.000 0.426 25 M N -3.042 116.559 119.600 0.003 0.000 2.484 25 M HA 0.032 4.514 4.480 0.004 0.000 0.292 25 M C -1.825 174.477 176.300 0.004 0.000 1.123 25 M CA -0.219 55.084 55.300 0.004 0.000 0.910 25 M CB 1.997 34.600 32.600 0.004 0.000 1.782 25 M HN -0.594 7.697 8.290 0.002 0.000 0.512 26 T N 2.880 117.437 114.554 0.005 0.000 2.791 26 T HA 0.048 4.401 4.350 0.004 0.000 0.323 26 T C -0.365 174.339 174.700 0.006 0.000 1.082 26 T CA 0.808 62.911 62.100 0.005 0.000 1.084 26 T CB 0.572 69.443 68.868 0.006 0.000 0.992 26 T HN 0.134 8.377 8.240 0.005 0.000 0.547 27 T N 1.067 115.624 114.554 0.005 0.000 3.330 27 T HA 0.174 4.528 4.350 0.006 0.000 0.240 27 T C -0.796 173.908 174.700 0.007 0.000 0.988 27 T CA -0.098 62.005 62.100 0.006 0.000 1.253 27 T CB 1.010 69.880 68.868 0.004 0.000 1.163 27 T HN 0.079 8.321 8.240 0.005 0.000 0.382 28 N N 0.532 119.235 118.700 0.006 0.000 2.610 28 N HA 0.135 4.879 4.740 0.008 0.000 0.264 28 N C -2.267 173.245 175.510 0.004 0.000 1.348 28 N CA -0.273 52.780 53.050 0.006 0.000 0.819 28 N CB 2.119 40.609 38.487 0.004 0.000 1.521 28 N HN -0.555 7.828 8.380 0.005 0.000 0.497 29 E N -1.415 118.787 120.200 0.004 0.000 3.079 29 E HA 0.093 4.444 4.350 0.002 0.000 0.329 29 E C -1.123 175.478 176.600 0.001 0.000 1.166 29 E CA -0.128 56.273 56.400 0.003 0.000 0.876 29 E CB -0.031 29.672 29.700 0.004 0.000 1.479 29 E HN 0.196 8.559 8.360 0.005 0.000 0.384 30 R N 0.654 121.153 120.500 -0.001 0.000 3.205 30 R HA -0.317 4.020 4.340 -0.005 0.000 0.249 30 R C -1.367 174.930 176.300 -0.005 0.000 0.937 30 R CA 0.625 56.723 56.100 -0.005 0.000 0.641 30 R CB -0.590 29.706 30.300 -0.007 0.000 1.114 30 R HN 0.301 8.571 8.270 -0.001 0.000 0.451 31 R N -0.238 120.260 120.500 -0.003 0.000 2.451 31 R HA 0.261 4.598 4.340 -0.005 0.000 0.307 31 R C -1.218 175.079 176.300 -0.006 0.000 0.965 31 R CA -0.643 55.456 56.100 -0.002 0.000 0.865 31 R CB 0.565 30.869 30.300 0.006 0.000 1.174 31 R HN -0.197 8.072 8.270 -0.001 0.000 0.455 32 V N 3.572 123.479 119.914 -0.012 0.000 2.760 32 V HA 0.235 4.348 4.120 -0.013 0.000 0.309 32 V C -0.798 175.278 176.094 -0.029 0.000 1.077 32 V CA -0.195 62.098 62.300 -0.011 0.000 0.910 32 V CB 2.815 34.644 31.823 0.010 0.000 1.008 32 V HN 0.312 8.492 8.190 -0.017 0.000 0.424 33 I N 7.035 127.574 120.570 -0.052 0.000 3.616 33 I HA 0.192 4.288 4.170 -0.122 0.000 0.296 33 I C -1.093 174.959 176.117 -0.107 0.000 1.226 33 I CA 0.554 61.789 61.300 -0.108 0.000 1.394 33 I CB 1.024 38.923 38.000 -0.168 0.000 1.171 33 I HN 0.089 8.274 8.210 -0.042 0.000 0.442 34 V N -1.961 117.898 119.914 -0.092 0.000 2.891 34 V HA 0.248 4.133 4.120 -0.391 0.000 0.304 34 V C -1.763 174.238 176.094 -0.154 0.000 1.171 34 V CA -2.799 59.407 62.300 -0.157 0.000 0.943 34 V CB 2.267 34.108 31.823 0.031 0.000 1.037 34 V HN -0.720 7.435 8.190 -0.059 0.000 0.427 35 P HA 0.044 4.400 4.420 -0.106 0.000 0.215 35 P C -1.286 175.978 177.300 -0.060 0.000 1.157 35 P CA 1.717 64.715 63.100 -0.170 0.000 0.859 35 P CB 1.210 32.756 31.700 -0.257 0.000 0.786 36 A N -3.970 118.842 122.820 -0.013 0.000 3.036 36 A HA 0.020 4.324 4.320 -0.027 0.000 0.120 36 A C -1.385 176.190 177.584 -0.015 0.000 1.402 36 A CA 0.282 52.308 52.037 -0.018 0.000 1.949 36 A CB -0.034 18.944 19.000 -0.037 0.000 1.896 36 A HN -0.491 7.680 8.150 0.035 0.000 0.832 37 D N -0.830 119.557 120.400 -0.022 0.000 2.374 37 D HA 0.488 5.054 4.640 -0.124 0.000 0.239 37 D C -0.588 175.587 176.300 -0.209 0.000 0.991 37 D CA -3.129 50.810 54.000 -0.102 0.000 0.960 37 D CB 1.799 42.536 40.800 -0.106 0.000 1.284 37 D HN -0.391 7.979 8.370 0.000 0.000 0.512 38 P HA 0.006 3.339 4.420 -1.810 0.000 0.226 38 P C -0.063 176.941 177.300 -0.495 0.000 1.153 38 P CA 1.638 64.206 63.100 -0.888 0.000 0.777 38 P CB 0.190 31.451 31.700 -0.733 0.000 0.794 39 T N -4.004 110.409 114.554 -0.234 0.000 3.014 39 T HA -0.123 4.161 4.350 -0.111 0.000 0.263 39 T C 0.063 174.752 174.700 -0.017 0.000 1.078 39 T CA 1.386 63.423 62.100 -0.106 0.000 1.135 39 T CB -0.221 68.606 68.868 -0.069 0.000 0.895 39 T HN -0.133 7.927 8.240 -0.212 0.052 0.480 40 L N 0.094 121.329 121.223 0.020 0.000 3.048 40 L HA 0.187 4.572 4.340 0.076 0.000 0.234 40 L C -0.994 176.009 176.870 0.222 0.000 1.318 40 L CA -0.841 54.053 54.840 0.090 0.000 1.109 40 L CB -0.580 41.509 42.059 0.049 0.000 1.480 40 L HN -0.871 7.219 8.230 -0.020 0.128 0.495 41 W N -0.311 120.947 121.300 -0.070 0.000 2.390 41 W HA 0.131 4.701 4.660 -0.150 0.000 0.362 41 W C 0.262 176.827 176.519 0.077 0.000 1.206 41 W CA -1.415 55.899 57.345 -0.051 0.000 1.355 41 W CB 1.977 31.395 29.460 -0.072 0.000 1.278 41 W HN -0.770 7.494 8.180 0.259 0.072 0.653 42 T N -1.309 113.437 114.554 0.321 0.000 2.919 42 T HA 0.354 4.803 4.350 0.165 0.000 0.282 42 T C 0.684 175.471 174.700 0.145 0.000 1.020 42 T CA -2.229 59.989 62.100 0.196 0.000 0.994 42 T CB 2.622 71.565 68.868 0.125 0.000 1.180 42 T HN -0.190 8.249 8.240 0.333 0.000 0.566 43 Q N -1.901 117.947 119.800 0.079 0.000 2.224 43 Q HA -0.184 4.230 4.340 0.124 0.000 0.203 43 Q C 1.547 177.572 176.000 0.041 0.000 0.970 43 Q CA 2.540 58.389 55.803 0.077 0.000 0.865 43 Q CB -0.308 28.459 28.738 0.049 0.000 0.922 43 Q HN 0.414 8.718 8.270 0.057 0.000 0.445 44 E N 0.201 120.364 120.200 -0.060 0.000 2.060 44 E HA -0.268 4.047 4.350 -0.058 0.000 0.189 44 E C 1.635 178.123 176.600 -0.186 0.000 0.974 44 E CA 1.907 58.224 56.400 -0.139 0.000 0.808 44 E CB 0.097 29.647 29.700 -0.250 0.000 0.768 44 E HN -0.622 7.657 8.360 -0.084 0.030 0.453 45 H N -0.534 118.388 119.070 -0.247 0.000 2.457 45 H HA -0.292 3.934 4.556 -0.550 0.000 0.297 45 H C 2.645 177.740 175.328 -0.389 0.000 1.092 45 H CA 3.370 59.054 56.048 -0.606 0.000 1.309 45 H CB 0.080 29.098 29.762 -1.240 0.000 1.382 45 H HN -0.473 7.593 8.280 -0.357 0.000 0.535 46 V N -1.921 118.086 119.914 0.155 0.000 2.719 46 V HA -0.308 4.242 4.120 0.717 0.000 0.252 46 V C 1.247 177.577 176.094 0.394 0.000 1.065 46 V CA 3.229 65.800 62.300 0.451 0.000 1.086 46 V CB -0.539 31.550 31.823 0.444 0.000 0.700 46 V HN -0.500 7.727 8.190 0.124 0.037 0.467 47 R N 0.152 120.786 120.500 0.223 0.000 2.055 47 R HA -0.006 4.469 4.340 0.226 0.000 0.221 47 R C 2.297 178.685 176.300 0.146 0.000 1.154 47 R CA 2.915 59.123 56.100 0.181 0.000 0.975 47 R CB 0.411 30.780 30.300 0.116 0.000 0.869 47 R HN -0.200 7.996 8.270 0.138 0.157 0.437 48 Q N -0.795 119.059 119.800 0.090 0.000 2.112 48 Q HA -0.321 4.073 4.340 0.090 0.000 0.206 48 Q C 2.252 178.368 176.000 0.194 0.000 0.987 48 Q CA 3.399 59.256 55.803 0.091 0.000 0.858 48 Q CB -0.178 28.558 28.738 -0.003 0.000 0.905 48 Q HN 0.350 8.641 8.270 0.035 0.000 0.420 49 W N 0.046 121.356 121.300 0.017 0.000 2.333 49 W HA -0.343 4.358 4.660 0.069 0.000 0.316 49 W C 1.253 177.886 176.519 0.189 0.000 1.215 49 W CA 4.319 61.720 57.345 0.094 0.000 1.278 49 W CB -0.481 29.066 29.460 0.146 0.000 1.154 49 W HN -0.570 7.765 8.180 0.273 0.009 0.486 50 L N -1.060 120.107 121.223 -0.092 0.000 1.989 50 L HA -0.533 3.297 4.340 -0.850 0.000 0.211 50 L C 1.934 178.705 176.870 -0.164 0.000 1.071 50 L CA 3.906 58.518 54.840 -0.381 0.000 0.749 50 L CB -0.263 41.659 42.059 -0.229 0.000 0.890 50 L HN -0.696 7.665 8.230 0.218 0.000 0.431 51 E N -2.059 118.139 120.200 -0.003 0.000 2.209 51 E HA -0.437 3.912 4.350 -0.002 0.000 0.196 51 E C 2.345 178.980 176.600 0.059 0.000 0.993 51 E CA 3.006 59.424 56.400 0.031 0.000 0.819 51 E CB -0.187 29.553 29.700 0.066 0.000 0.745 51 E HN -0.274 8.112 8.360 0.043 0.000 0.477 52 W N -0.153 121.099 121.300 -0.079 0.000 2.444 52 W HA -0.245 4.407 4.660 -0.014 0.000 0.308 52 W C 0.912 177.406 176.519 -0.041 0.000 1.183 52 W CA 3.440 60.763 57.345 -0.036 0.000 1.340 52 W CB 0.561 30.035 29.460 0.024 0.000 1.138 52 W HN -0.326 7.843 8.180 0.230 0.149 0.510 53 A N 0.277 123.188 122.820 0.151 0.000 1.892 53 A HA -0.456 3.975 4.320 0.184 0.000 0.218 53 A C 2.189 179.725 177.584 -0.079 0.000 1.188 53 A CA 3.313 55.386 52.037 0.060 0.000 0.631 53 A CB -0.564 18.320 19.000 -0.192 0.000 0.822 53 A HN 0.540 8.797 8.150 0.178 0.000 0.447 54 I N -4.441 116.045 120.570 -0.140 0.000 2.423 54 I HA -0.615 3.506 4.170 -0.081 0.000 0.254 54 I C 1.569 177.616 176.117 -0.117 0.000 1.151 54 I CA 3.804 65.041 61.300 -0.105 0.000 1.421 54 I CB -0.458 37.489 38.000 -0.087 0.000 1.079 54 I HN 0.019 8.127 8.210 -0.170 0.000 0.431 55 K N -1.129 119.153 120.400 -0.198 0.000 2.029 55 K HA -0.235 3.991 4.320 -0.157 0.000 0.205 55 K C 1.857 178.259 176.600 -0.331 0.000 1.042 55 K CA 2.646 58.791 56.287 -0.237 0.000 0.949 55 K CB 0.076 32.423 32.500 -0.255 0.000 0.740 55 K HN -0.457 7.493 8.250 -0.223 0.166 0.442 56 E N -1.260 118.575 120.200 -0.608 0.000 2.012 56 E HA -0.221 3.802 4.350 -0.545 0.000 0.197 56 E C 2.141 178.470 176.600 -0.453 0.000 1.007 56 E CA 2.349 58.333 56.400 -0.694 0.000 0.816 56 E CB -0.200 28.706 29.700 -1.323 0.000 0.762 56 E HN -0.147 7.720 8.360 -0.821 0.000 0.451 57 Y N -4.235 115.863 120.300 -0.336 0.000 2.333 57 Y HA -0.214 4.248 4.550 -0.146 0.000 0.290 57 Y C -0.229 175.599 175.900 -0.121 0.000 1.144 57 Y CA 1.795 59.789 58.100 -0.178 0.000 1.228 57 Y CB 0.489 38.865 38.460 -0.139 0.000 0.985 57 Y HN -0.527 7.607 8.280 -0.244 0.000 0.542 58 S N -3.319 112.374 115.700 -0.011 0.000 3.791 58 S HA -0.386 4.221 4.470 -0.053 -0.168 0.393 58 S C -0.596 174.019 174.600 0.026 0.000 0.936 58 S CA 0.130 58.317 58.200 -0.022 0.000 1.234 58 S CB -2.033 61.145 63.200 -0.037 0.000 0.891 58 S HN -0.458 7.686 8.310 -0.069 0.125 0.519 59 L N -0.951 120.289 121.223 0.027 0.000 2.540 59 L HA -0.009 4.385 4.340 0.090 0.000 0.215 59 L C -0.638 176.241 176.870 0.015 0.000 1.204 59 L CA 0.084 54.949 54.840 0.042 0.000 0.841 59 L CB 0.923 42.990 42.059 0.013 0.000 1.420 59 L HN -0.791 7.442 8.230 0.005 0.000 0.519 60 M N -3.607 116.005 119.600 0.019 0.000 2.333 60 M HA 0.125 4.607 4.480 0.002 0.000 0.286 60 M C -1.554 174.754 176.300 0.013 0.000 1.113 60 M CA -0.229 55.074 55.300 0.006 0.000 0.959 60 M CB 3.155 35.749 32.600 -0.009 0.000 1.776 60 M HN -0.295 8.017 8.290 0.036 0.000 0.492 61 E N -0.342 119.868 120.200 0.016 0.000 3.117 61 E HA -0.302 4.063 4.350 0.026 0.000 0.156 61 E C -2.000 174.624 176.600 0.039 0.000 1.699 61 E CA 0.361 56.776 56.400 0.024 0.000 0.728 61 E CB -1.445 28.264 29.700 0.015 0.000 1.091 61 E HN 0.205 8.572 8.360 0.012 0.000 0.369 62 I N 0.851 121.453 120.570 0.053 0.000 2.686 62 I HA 0.091 4.312 4.170 0.085 0.000 0.295 62 I C -1.859 174.334 176.117 0.128 0.000 1.114 62 I CA -1.946 59.405 61.300 0.085 0.000 1.038 62 I CB 3.245 41.285 38.000 0.067 0.000 1.238 62 I HN -0.255 7.984 8.210 0.049 0.000 0.420 63 D N 8.205 128.706 120.400 0.169 0.000 2.425 63 D HA 0.042 4.763 4.640 0.134 0.000 0.247 63 D C -0.561 175.939 176.300 0.333 0.000 1.147 63 D CA 1.243 55.354 54.000 0.185 0.000 0.879 63 D CB 0.775 41.629 40.800 0.091 0.000 1.179 63 D HN 0.113 8.581 8.370 0.163 0.000 0.456 64 T N 0.821 115.534 114.554 0.265 0.000 2.987 64 T HA -0.084 4.583 4.350 0.529 0.000 0.248 64 T C 1.395 176.254 174.700 0.265 0.000 0.997 64 T CA 1.420 63.717 62.100 0.328 0.000 1.013 64 T CB 0.757 69.747 68.868 0.203 0.000 1.077 64 T HN 0.084 8.434 8.240 0.184 0.000 0.483 65 S N 3.832 119.633 115.700 0.168 0.000 2.419 65 S HA -0.277 4.250 4.470 0.095 0.000 0.235 65 S C 2.145 176.779 174.600 0.057 0.000 1.019 65 S CA 2.653 60.917 58.200 0.107 0.000 0.982 65 S CB -0.329 62.922 63.200 0.085 0.000 0.789 65 S HN -0.155 8.249 8.310 0.156 0.000 0.490 66 F N 1.114 120.961 119.950 -0.172 0.000 2.293 66 F HA -0.213 4.155 4.527 -0.265 0.000 0.300 66 F C -0.252 175.263 175.800 -0.475 0.000 1.086 66 F CA 2.363 60.114 58.000 -0.416 0.000 1.375 66 F CB 0.286 38.864 39.000 -0.702 0.000 1.045 66 F HN -0.344 8.030 8.300 0.175 0.031 0.516 67 F N -4.757 115.346 119.950 0.255 0.000 2.750 67 F HA 0.239 4.892 4.527 0.209 0.000 0.297 67 F C -0.858 175.032 175.800 0.150 0.000 1.138 67 F CA -1.759 56.375 58.000 0.223 0.000 1.346 67 F CB -1.325 37.853 39.000 0.296 0.000 0.965 67 F HN -0.550 7.689 8.300 0.146 0.148 0.514 68 Q N 0.194 120.101 119.800 0.178 0.000 2.187 68 Q HA -0.229 4.204 4.340 0.155 0.000 0.199 68 Q C 0.347 176.405 176.000 0.096 0.000 0.957 68 Q CA 1.766 57.644 55.803 0.125 0.000 0.857 68 Q CB 0.173 28.950 28.738 0.064 0.000 0.929 68 Q HN -0.710 7.444 8.270 0.083 0.166 0.453 69 N N -3.029 115.711 118.700 0.068 0.000 2.570 69 N HA 0.052 4.841 4.740 0.082 0.000 0.261 69 N C -1.467 174.066 175.510 0.038 0.000 1.540 69 N CA 0.447 53.529 53.050 0.053 0.000 0.959 69 N CB 0.494 38.992 38.487 0.018 0.000 1.449 69 N HN -0.064 8.339 8.380 0.039 0.000 0.519 70 M N 0.607 120.257 119.600 0.083 0.000 2.249 70 M HA 0.051 4.521 4.480 -0.016 0.000 0.351 70 M C -1.480 174.890 176.300 0.117 0.000 1.180 70 M CA 0.119 55.457 55.300 0.064 0.000 1.127 70 M CB 1.614 34.273 32.600 0.099 0.000 1.546 70 M HN -0.469 7.912 8.290 0.152 0.000 0.461 71 D N 4.137 124.580 120.400 0.071 0.000 2.424 71 D HA -0.005 4.695 4.640 0.100 0.000 0.244 71 D C 0.974 177.344 176.300 0.116 0.000 1.134 71 D CA 0.652 54.703 54.000 0.085 0.000 0.881 71 D CB 1.981 42.806 40.800 0.042 0.000 1.191 71 D HN 0.055 8.442 8.370 0.027 0.000 0.445 72 G N 1.310 110.206 108.800 0.159 0.000 2.475 72 G HA2 -0.404 3.688 3.960 0.220 0.000 0.220 72 G HA3 -0.404 3.699 3.960 0.239 0.000 0.220 72 G C 0.731 175.636 174.900 0.010 0.000 1.125 72 G CA 1.965 47.163 45.100 0.162 0.000 0.755 72 G HN 0.526 8.917 8.290 0.168 0.000 0.565 73 K N -0.127 120.282 120.400 0.015 0.000 2.097 73 K HA -0.273 4.013 4.320 -0.057 0.000 0.205 73 K C 2.003 178.589 176.600 -0.023 0.000 1.050 73 K CA 2.900 59.174 56.287 -0.022 0.000 0.938 73 K CB -0.443 32.053 32.500 -0.007 0.000 0.718 73 K HN 0.038 8.291 8.250 0.045 0.023 0.442 74 E N 0.130 120.330 120.200 0.001 0.000 2.110 74 E HA -0.299 4.041 4.350 -0.016 0.000 0.193 74 E C 2.348 178.946 176.600 -0.003 0.000 0.988 74 E CA 2.861 59.259 56.400 -0.004 0.000 0.804 74 E CB -0.213 29.488 29.700 0.000 0.000 0.745 74 E HN -0.636 7.638 8.360 0.019 0.098 0.458 75 L N -2.909 118.329 121.223 0.025 0.000 2.187 75 L HA -0.210 4.199 4.340 0.114 0.000 0.213 75 L C 0.768 177.649 176.870 0.018 0.000 1.100 75 L CA 2.582 57.457 54.840 0.058 0.000 0.765 75 L CB -0.393 41.678 42.059 0.020 0.000 0.904 75 L HN -0.504 7.732 8.230 0.035 0.016 0.437 76 C N -4.596 114.677 119.300 -0.046 0.000 2.486 76 C HA -0.252 4.190 4.460 -0.029 0.000 0.279 76 C C 0.796 175.783 174.990 -0.004 0.000 1.302 76 C CA 2.444 61.438 59.018 -0.040 0.000 1.720 76 C CB 0.661 28.353 27.740 -0.081 0.000 2.030 76 C HN -0.556 7.484 8.230 -0.061 0.154 0.490 77 K N -2.615 117.773 120.400 -0.020 0.000 2.209 77 K HA -0.184 4.131 4.320 -0.008 0.000 0.204 77 K C 0.856 177.439 176.600 -0.027 0.000 1.048 77 K CA 1.915 58.191 56.287 -0.018 0.000 0.940 77 K CB -0.174 32.312 32.500 -0.023 0.000 0.729 77 K HN -0.799 7.355 8.250 -0.028 0.080 0.451 78 M N -0.932 118.622 119.600 -0.077 0.000 2.269 78 M HA -0.278 4.302 4.480 -0.187 -0.212 0.350 78 M C -0.734 175.564 176.300 -0.003 0.000 1.429 78 M CA 0.619 55.792 55.300 -0.212 0.000 1.063 78 M CB -0.773 31.383 32.600 -0.740 0.000 1.841 78 M HN -0.675 7.543 8.290 -0.070 0.031 0.455 79 N N 2.783 121.504 118.700 0.035 0.000 2.741 79 N HA 0.269 5.128 4.740 0.198 0.000 0.310 79 N C 0.315 175.965 175.510 0.233 0.000 1.295 79 N CA -1.000 52.139 53.050 0.148 0.000 0.893 79 N CB 2.381 40.913 38.487 0.075 0.000 1.247 79 N HN -0.087 8.563 8.380 -0.035 -0.291 0.596 80 K N 0.973 121.482 120.400 0.181 0.000 2.160 80 K HA -0.308 4.137 4.320 0.208 0.000 0.206 80 K C 1.962 178.643 176.600 0.135 0.000 1.047 80 K CA 3.155 59.540 56.287 0.162 0.000 0.930 80 K CB -0.101 32.453 32.500 0.091 0.000 0.720 80 K HN 0.479 8.810 8.250 0.136 0.000 0.450 81 E N -3.083 117.170 120.200 0.089 0.000 2.033 81 E HA -0.257 4.122 4.350 0.049 0.000 0.189 81 E C 1.792 178.409 176.600 0.028 0.000 0.979 81 E CA 3.288 59.718 56.400 0.050 0.000 0.802 81 E CB -0.373 29.345 29.700 0.029 0.000 0.763 81 E HN 0.064 8.447 8.360 0.082 0.026 0.449 82 D N 0.292 120.692 120.400 -0.000 0.000 2.133 82 D HA -0.269 4.325 4.640 -0.077 0.000 0.195 82 D C 2.485 178.703 176.300 -0.136 0.000 0.997 82 D CA 2.759 56.706 54.000 -0.088 0.000 0.840 82 D CB -0.697 40.021 40.800 -0.138 0.000 0.947 82 D HN -0.036 8.343 8.370 0.014 0.000 0.452 83 F N -0.763 119.188 119.950 0.002 0.000 2.259 83 F HA -0.175 4.362 4.527 0.016 0.000 0.298 83 F C 1.873 177.656 175.800 -0.029 0.000 1.088 83 F CA 2.738 60.748 58.000 0.016 0.000 1.358 83 F CB -0.098 38.948 39.000 0.076 0.000 1.040 83 F HN 0.359 8.738 8.300 0.143 0.007 0.505 84 L N -0.683 120.632 121.223 0.154 0.000 2.131 84 L HA -0.283 4.282 4.340 0.091 -0.171 0.210 84 L C 1.817 178.690 176.870 0.005 0.000 1.092 84 L CA 2.560 57.445 54.840 0.075 0.000 0.759 84 L CB -0.313 41.779 42.059 0.055 0.000 0.903 84 L HN -0.630 7.570 8.230 0.155 0.124 0.435 85 R N -4.030 116.433 120.500 -0.062 0.000 2.148 85 R HA -0.230 4.063 4.340 -0.080 0.000 0.223 85 R C 0.820 176.986 176.300 -0.223 0.000 1.088 85 R CA 2.289 58.308 56.100 -0.135 0.000 0.985 85 R CB -0.153 30.043 30.300 -0.174 0.000 0.880 85 R HN -0.461 7.655 8.270 -0.059 0.120 0.451 86 A N -2.175 120.486 122.820 -0.266 0.000 1.911 86 A HA 0.008 4.085 4.320 -0.405 0.000 0.212 86 A C -0.504 177.069 177.584 -0.018 0.000 1.189 86 A CA 0.958 52.827 52.037 -0.280 0.000 0.639 86 A CB 1.691 20.478 19.000 -0.355 0.000 0.839 86 A HN -0.360 7.528 8.150 -0.189 0.149 0.449 87 T N -4.029 110.564 114.554 0.066 0.000 2.812 87 T HA 0.280 4.666 4.350 0.061 0.000 0.294 87 T C -1.304 173.436 174.700 0.068 0.000 1.159 87 T CA -1.859 60.291 62.100 0.083 0.000 1.008 87 T CB 1.611 70.548 68.868 0.116 0.000 1.289 87 T HN -0.180 8.111 8.240 0.085 0.000 0.514 88 T N 0.558 115.151 114.554 0.064 0.000 2.701 88 T HA -0.032 4.349 4.350 0.052 0.000 0.303 88 T C 1.248 175.992 174.700 0.073 0.000 1.030 88 T CA -0.210 61.930 62.100 0.066 0.000 1.010 88 T CB 0.814 69.727 68.868 0.075 0.000 1.007 88 T HN 0.321 8.601 8.240 0.066 0.000 0.532 89 L N 0.999 122.267 121.223 0.075 0.000 2.046 89 L HA -0.233 4.134 4.340 0.046 0.000 0.208 89 L C 1.578 178.482 176.870 0.057 0.000 1.077 89 L CA 3.176 58.053 54.840 0.061 0.000 0.747 89 L CB -1.492 40.603 42.059 0.060 0.000 0.896 89 L HN 0.516 8.789 8.230 0.071 0.000 0.432 90 Y N -1.693 118.594 120.300 -0.022 0.000 2.193 90 Y HA -0.464 4.068 4.550 -0.030 0.000 0.285 90 Y C 1.909 177.770 175.900 -0.065 0.000 1.166 90 Y CA 3.560 61.640 58.100 -0.035 0.000 1.181 90 Y CB -0.266 38.178 38.460 -0.026 0.000 0.976 90 Y HN 0.128 8.537 8.280 0.214 0.000 0.520 91 N N -2.259 116.452 118.700 0.018 0.000 2.250 91 N HA -0.170 4.444 4.740 -0.210 0.000 0.181 91 N C 2.036 177.424 175.510 -0.204 0.000 1.017 91 N CA 2.671 55.656 53.050 -0.108 0.000 0.866 91 N CB -0.033 38.453 38.487 -0.002 0.000 0.985 91 N HN -0.674 7.686 8.380 0.134 0.100 0.429 92 T N 3.773 118.249 114.554 -0.130 0.000 2.803 92 T HA -0.428 3.731 4.350 -0.319 0.000 0.269 92 T C 1.728 176.282 174.700 -0.243 0.000 1.052 92 T CA 5.325 67.311 62.100 -0.189 0.000 1.136 92 T CB -0.194 68.661 68.868 -0.022 0.000 0.864 92 T HN 0.177 8.314 8.240 -0.046 0.076 0.467 93 E N 0.048 120.125 120.200 -0.204 0.000 2.208 93 E HA -0.178 4.088 4.350 -0.139 0.000 0.193 93 E C 2.391 178.845 176.600 -0.243 0.000 0.988 93 E CA 2.768 59.053 56.400 -0.193 0.000 0.828 93 E CB -0.067 29.525 29.700 -0.179 0.000 0.763 93 E HN -0.226 8.000 8.360 -0.188 0.021 0.478 94 V N -0.597 119.106 119.914 -0.351 0.000 2.719 94 V HA -0.320 3.578 4.120 -0.370 0.000 0.252 94 V C 1.539 177.437 176.094 -0.327 0.000 1.065 94 V CA 2.983 65.022 62.300 -0.436 0.000 1.086 94 V CB 0.005 31.430 31.823 -0.663 0.000 0.700 94 V HN -0.479 7.337 8.190 -0.374 0.150 0.467 95 L N -0.562 120.487 121.223 -0.290 0.000 2.121 95 L HA -0.170 4.233 4.340 0.104 0.000 0.200 95 L C 1.598 178.415 176.870 -0.089 0.000 1.077 95 L CA 2.855 57.611 54.840 -0.140 0.000 0.766 95 L CB -0.084 41.733 42.059 -0.402 0.000 0.931 95 L HN -0.538 7.350 8.230 -0.350 0.131 0.452 96 L N -1.174 119.873 121.223 -0.293 0.000 2.043 96 L HA -0.443 3.840 4.340 -0.095 0.000 0.212 96 L C 1.749 178.614 176.870 -0.009 0.000 1.075 96 L CA 3.375 58.134 54.840 -0.134 0.000 0.752 96 L CB -0.452 41.548 42.059 -0.098 0.000 0.891 96 L HN 0.134 8.096 8.230 -0.448 0.000 0.432 97 S N -2.196 113.499 115.700 -0.009 0.000 2.368 97 S HA -0.391 4.110 4.470 0.052 0.000 0.225 97 S C 1.848 176.538 174.600 0.150 0.000 1.030 97 S CA 3.303 61.532 58.200 0.047 0.000 0.999 97 S CB -0.397 62.803 63.200 -0.001 0.000 0.844 97 S HN -0.669 7.591 8.310 -0.071 0.007 0.459 98 H N 2.462 121.578 119.070 0.077 0.000 2.326 98 H HA -0.192 4.474 4.556 0.184 0.000 0.301 98 H C 2.100 177.489 175.328 0.102 0.000 1.081 98 H CA 3.184 59.336 56.048 0.173 0.000 1.334 98 H CB -0.186 29.779 29.762 0.338 0.000 1.385 98 H HN -0.838 7.482 8.280 0.203 0.083 0.504 99 L N -2.913 118.390 121.223 0.133 0.000 2.201 99 L HA -0.239 3.922 4.340 -0.298 0.000 0.212 99 L C 2.156 178.998 176.870 -0.047 0.000 1.105 99 L CA 2.431 57.191 54.840 -0.133 0.000 0.775 99 L CB -0.138 41.782 42.059 -0.231 0.000 0.913 99 L HN 0.192 8.512 8.230 0.150 0.000 0.440 100 S N -1.017 114.712 115.700 0.049 0.000 2.458 100 S HA -0.263 4.201 4.470 -0.009 0.000 0.223 100 S C 1.614 176.258 174.600 0.073 0.000 1.019 100 S CA 2.499 60.722 58.200 0.039 0.000 0.937 100 S CB 0.272 63.500 63.200 0.047 0.000 0.788 100 S HN -0.195 8.030 8.310 0.089 0.138 0.511 101 Y N 4.362 124.678 120.300 0.027 0.000 2.200 101 Y HA -0.290 4.266 4.550 0.011 0.000 0.290 101 Y C 1.262 177.174 175.900 0.020 0.000 1.137 101 Y CA 3.760 61.876 58.100 0.026 0.000 1.163 101 Y CB 0.276 38.754 38.460 0.029 0.000 0.988 101 Y HN -0.297 8.046 8.280 0.286 0.109 0.518 102 L N -3.543 117.756 121.223 0.128 0.000 2.042 102 L HA -0.396 3.956 4.340 0.021 0.000 0.210 102 L C 2.363 179.167 176.870 -0.111 0.000 1.076 102 L CA 2.952 57.799 54.840 0.011 0.000 0.749 102 L CB -0.683 41.390 42.059 0.023 0.000 0.893 102 L HN -0.594 7.788 8.230 0.254 0.000 0.432 103 R N -1.823 118.615 120.500 -0.103 0.000 2.092 103 R HA -0.327 3.948 4.340 -0.110 0.000 0.231 103 R C 2.538 178.770 176.300 -0.114 0.000 1.119 103 R CA 2.978 59.016 56.100 -0.104 0.000 0.970 103 R CB -0.168 30.085 30.300 -0.078 0.000 0.864 103 R HN -0.484 7.734 8.270 -0.073 0.008 0.440 104 E N -2.203 117.905 120.200 -0.153 0.000 2.209 104 E HA -0.257 4.033 4.350 -0.101 0.000 0.196 104 E C 0.971 177.455 176.600 -0.193 0.000 0.993 104 E CA 2.532 58.830 56.400 -0.170 0.000 0.819 104 E CB -0.262 29.301 29.700 -0.229 0.000 0.745 104 E HN -0.547 7.621 8.360 -0.154 0.100 0.477 105 S N -1.488 114.066 115.700 -0.242 0.000 2.395 105 S HA -0.121 4.234 4.470 -0.192 0.000 0.225 105 S C 1.560 176.079 174.600 -0.135 0.000 1.027 105 S CA 2.985 61.067 58.200 -0.196 0.000 0.965 105 S CB 0.299 63.382 63.200 -0.195 0.000 0.812 105 S HN -0.576 7.421 8.310 -0.269 0.152 0.482 106 S N 3.155 118.772 115.700 -0.139 0.000 2.419 106 S HA -0.291 4.053 4.470 -0.210 0.000 0.235 106 S C 1.136 175.667 174.600 -0.117 0.000 1.019 106 S CA 2.619 60.712 58.200 -0.178 0.000 0.982 106 S CB -0.256 62.824 63.200 -0.199 0.000 0.789 106 S HN -0.573 7.552 8.310 -0.141 0.100 0.490 107 L N -2.572 118.636 121.223 -0.025 0.000 2.189 107 L HA -0.213 4.236 4.340 0.182 0.000 0.214 107 L C 1.381 178.290 176.870 0.064 0.000 1.097 107 L CA 2.373 57.253 54.840 0.066 0.000 0.764 107 L CB -0.938 41.132 42.059 0.018 0.000 0.900 107 L HN -0.546 7.615 8.230 -0.056 0.035 0.436 108 L N -8.406 112.815 121.223 -0.005 0.000 2.408 108 L HA 0.225 4.580 4.340 0.025 0.000 0.215 108 L C 1.324 178.186 176.870 -0.014 0.000 1.081 108 L CA 1.256 56.096 54.840 -0.001 0.000 0.840 108 L CB 0.248 42.293 42.059 -0.023 0.000 1.002 108 L HN -0.454 7.605 8.230 -0.044 0.145 0.468 109 A N -0.628 122.144 122.820 -0.080 0.000 1.978 109 A HA -0.241 4.028 4.320 -0.084 0.000 0.220 109 A C 0.770 178.290 177.584 -0.107 0.000 1.170 109 A CA 2.142 54.100 52.037 -0.131 0.000 0.636 109 A CB 0.117 18.978 19.000 -0.232 0.000 0.810 109 A HN -0.551 7.419 8.150 -0.104 0.117 0.448 110 Y N -0.978 119.310 120.300 -0.021 0.000 2.683 110 Y HA -0.244 4.297 4.550 -0.014 0.000 0.355 110 Y C -1.127 174.765 175.900 -0.012 0.000 1.199 110 Y CA 1.182 59.272 58.100 -0.016 0.000 1.654 110 Y CB -2.055 36.393 38.460 -0.019 0.000 1.361 110 Y HN -0.709 7.533 8.280 -0.026 0.022 0.493 111 N N 2.851 121.633 118.700 0.137 0.000 2.292 111 N HA 0.164 4.950 4.740 0.077 0.000 0.303 111 N C 1.505 177.060 175.510 0.074 0.000 1.140 111 N CA -0.916 52.182 53.050 0.081 0.000 0.788 111 N CB 3.000 41.513 38.487 0.043 0.000 1.361 111 N HN -0.357 8.093 8.380 0.116 0.000 0.489 112 T N 3.241 117.825 114.554 0.050 0.000 2.737 112 T HA -0.223 4.153 4.350 0.045 0.000 0.265 112 T C -0.188 174.539 174.700 0.045 0.000 1.038 112 T CA 1.626 63.750 62.100 0.040 0.000 1.144 112 T CB 0.207 69.088 68.868 0.021 0.000 0.866 112 T HN 0.234 8.499 8.240 0.041 0.000 0.434 113 T N 1.768 116.346 114.554 0.040 0.000 1.803 113 T HA -0.375 3.999 4.350 0.039 0.000 0.613 113 T C -1.050 173.687 174.700 0.062 0.000 0.923 113 T CA 0.958 63.086 62.100 0.047 0.000 3.257 113 T CB -0.597 68.302 68.868 0.053 0.000 1.901 113 T HN -0.130 8.129 8.240 0.033 0.000 0.423 114 S N 5.558 121.283 115.700 0.041 0.000 3.170 114 S HA 0.019 4.489 4.470 0.001 0.000 0.257 114 S C -0.266 174.388 174.600 0.090 0.000 1.284 114 S CA -0.623 57.582 58.200 0.007 0.000 0.973 114 S CB -0.425 62.741 63.200 -0.058 0.000 1.330 114 S HN 0.320 8.648 8.310 0.030 0.000 0.493 115 H N 2.227 121.300 119.070 0.006 0.000 2.692 115 H HA -0.183 4.376 4.556 0.005 0.000 0.316 115 H C -0.983 174.347 175.328 0.004 0.000 1.176 115 H CA 0.654 56.705 56.048 0.005 0.000 1.142 115 H CB -1.516 28.249 29.762 0.004 0.000 1.475 115 H HN 0.025 8.524 8.280 0.365 0.000 0.423 116 T N -4.250 110.372 114.554 0.112 0.000 3.415 116 T HA 0.197 4.583 4.350 0.060 0.000 0.282 116 T C -0.606 174.117 174.700 0.038 0.000 1.007 116 T CA -0.733 61.404 62.100 0.061 0.000 0.958 116 T CB 0.978 69.873 68.868 0.045 0.000 1.171 116 T HN -0.393 7.913 8.240 0.112 0.000 0.500 117 D N 0.292 120.710 120.400 0.030 0.000 2.332 117 D HA 0.142 4.790 4.640 0.013 0.000 0.252 117 D C -0.923 175.379 176.300 0.005 0.000 1.050 117 D CA -0.505 53.502 54.000 0.013 0.000 0.970 117 D CB 1.407 42.210 40.800 0.005 0.000 1.141 117 D HN -0.448 7.883 8.370 0.035 0.060 0.485 118 Q N 0.789 120.589 119.800 0.001 0.000 2.315 118 Q HA 0.315 4.653 4.340 -0.003 0.000 0.273 118 Q C -0.756 175.242 176.000 -0.004 0.000 1.053 118 Q CA -0.564 55.238 55.803 -0.001 0.000 0.817 118 Q CB 3.158 31.897 28.738 0.001 0.000 1.326 118 Q HN 0.320 8.591 8.270 0.001 0.000 0.423 119 S N 3.384 119.080 115.700 -0.006 0.000 2.592 119 S HA 0.119 4.585 4.470 -0.007 0.000 0.271 119 S C -0.430 174.168 174.600 -0.004 0.000 1.326 119 S CA -0.121 58.075 58.200 -0.006 0.000 1.024 119 S CB 0.704 63.899 63.200 -0.007 0.000 0.921 119 S HN 0.019 8.326 8.310 -0.006 0.000 0.527 120 S N 1.197 116.894 115.700 -0.004 0.000 2.422 120 S HA 0.183 4.652 4.470 -0.003 0.000 0.308 120 S C -0.793 173.805 174.600 -0.003 0.000 1.097 120 S CA -0.194 58.005 58.200 -0.003 0.000 1.099 120 S CB 0.655 63.853 63.200 -0.003 0.000 0.976 120 S HN 0.156 8.463 8.310 -0.005 0.000 0.471 121 R N 4.265 124.764 120.500 -0.002 0.000 2.647 121 R HA 0.164 4.503 4.340 -0.002 0.000 0.295 121 R C -1.395 174.904 176.300 -0.001 0.000 1.267 121 R CA 0.033 56.132 56.100 -0.002 0.000 1.386 121 R CB 0.553 30.852 30.300 -0.002 0.000 1.309 121 R HN 0.446 8.715 8.270 -0.002 0.000 0.692 122 L N 1.409 122.631 121.223 -0.001 0.000 2.280 122 L HA 0.232 4.571 4.340 -0.000 0.000 0.287 122 L C -0.423 176.446 176.870 -0.001 0.000 1.023 122 L CA -0.371 54.469 54.840 -0.001 0.000 0.819 122 L CB 0.634 42.692 42.059 -0.001 0.000 1.212 122 L HN -0.121 8.108 8.230 -0.002 0.000 0.420 123 S N 4.243 119.943 115.700 -0.001 0.000 2.500 123 S HA 0.235 4.705 4.470 -0.001 0.000 0.301 123 S C -0.357 174.243 174.600 -0.000 0.000 1.092 123 S CA -0.692 57.507 58.200 -0.001 0.000 1.030 123 S CB 1.416 64.615 63.200 -0.001 0.000 1.031 123 S HN 0.193 8.503 8.310 -0.000 0.000 0.483 124 V N 3.677 123.591 119.914 -0.001 0.000 2.788 124 V HA -0.081 4.039 4.120 -0.000 0.000 0.307 124 V C -0.526 175.568 176.094 -0.000 0.000 1.069 124 V CA 0.925 63.225 62.300 -0.000 0.000 1.173 124 V CB 0.707 32.529 31.823 -0.001 0.000 0.925 124 V HN 0.062 8.251 8.190 -0.001 0.000 0.492 125 K N 6.104 126.504 120.400 0.000 0.000 2.306 125 K HA 0.283 4.603 4.320 0.000 0.000 0.236 125 K C -1.479 175.122 176.600 0.001 0.000 1.013 125 K CA -0.638 55.649 56.287 0.001 0.000 0.857 125 K CB 1.606 34.107 32.500 0.001 0.000 1.214 125 K HN -0.007 8.243 8.250 0.000 0.000 0.449 126 E N -0.806 119.394 120.200 0.001 0.000 2.435 126 E HA 0.241 4.591 4.350 0.001 0.000 0.277 126 E C -1.575 175.025 176.600 0.001 0.000 1.106 126 E CA -0.699 55.701 56.400 0.001 0.000 0.868 126 E CB 1.412 31.113 29.700 0.000 0.000 1.454 126 E HN 0.480 8.841 8.360 0.001 0.000 0.452 127 D N -0.181 120.219 120.400 0.001 0.000 10.957 127 D HA -0.112 4.528 4.640 0.001 0.000 0.361 127 D C -2.001 174.299 176.300 0.001 0.000 3.111 127 D CA 1.616 55.617 54.000 0.001 0.000 2.605 127 D CB -0.508 40.292 40.800 0.001 0.000 1.159 127 D HN 0.566 8.937 8.370 0.001 0.000 0.941 128 P HA 0.000 4.421 4.420 0.002 0.000 0.216 128 P CA 0.000 63.101 63.100 0.002 0.000 0.800 128 P CB 0.000 31.701 31.700 0.001 0.000 0.726